scholarly journals Investigation of adsorption, dissociation, and diffusion properties of hydrogen on the V (1 0 0) surface and in the bulk: A first-principles calculation

2020 ◽  
Vol 21 ◽  
pp. 25-34 ◽  
Author(s):  
Jiayao Qin ◽  
Chongyan Hao ◽  
Dianhui Wang ◽  
Feng Wang ◽  
Xiaofeng Yan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
And Diffusion ◽  
Diffusion Properties

First-principles study of electronic and diffusion properties of intrinsic defects in 4H-SiC

2020 ◽  
Vol 127 (8) ◽  
pp. 085702 ◽  
Author(s):  
Xiaolan Yan ◽  
Pei Li ◽  
Lei Kang ◽  
Su-Huai Wei ◽  
Bing Huang
Keyword(s):  
First Principles ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Properties

First-principles study on dissolution and diffusion properties of hydrogen in molybdenum

2010 ◽  
Vol 404 (2) ◽  
pp. 109-115 ◽  
Author(s):  
Chen Duan ◽  
Yue-Lin Liu ◽  
Hong-Bo Zhou ◽  
Ying Zhang ◽  
Shuo Jin ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Properties

Tavorite-FeSO4F as a potential cathode material for Mg ion batteries: a first principles calculation

2014 ◽  
Vol 16 (42) ◽  
pp. 22974-22978 ◽  
Author(s):  
Jiandong Wu ◽  
Guohua Gao ◽  
Guangming Wu ◽  
Bo Liu ◽  
Huiyu Yang ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
First Principles Calculation ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Diffusion Properties

The electrochemical and Mg ion diffusion properties of tavorite-Mg0.5FeSO4F were studied by using first principles calculations.

A first-principles study of sodium adsorption and diffusion on phosphorene

2015 ◽  
Vol 17 (25) ◽  
pp. 16398-16404 ◽  
Author(s):  
Xiao Liu ◽  
Yanwei Wen ◽  
Zhengzheng Chen ◽  
Bin Shan ◽  
Rong Chen
Keyword(s):  
First Principles ◽  
Sodium Ion ◽  
Sodium Ion Battery ◽  
First Principles Study ◽  
And Diffusion ◽  
Battery Anode ◽  
Diffusion Properties

The structural, electronic, electrochemical as well as the diffusion properties of Na doped phosphorene have been investigated, which indicates that the phosphorene could be a promising sodium-ion battery anode based on a first-principles study.

scholarly journals The electronic and diffusion properties of metal adatoms on graphene sheets: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (53) ◽  
pp. 33208-33218 ◽  
Author(s):  
Yanan Tang ◽  
Hongwei Zhang ◽  
Zigang Shen ◽  
Mingyu Zhao ◽  
Yi Li ◽  
...  
Keyword(s):  
First Principles ◽  
Graphene Sheets ◽  
First Principles Study ◽  
And Diffusion ◽  
Diffusion Properties
Sign in / Sign up

Export Citation Format

Share Document